Computational frameworks have been under specific attention within the last two decades.
Molecular Dynamics (MD) simulations, identical to the other computational approaches, try …

The configuration of reinforced composite membrane (RCM), composed of porous
polytetrafluoroethylene (PTFE) as a mechanical reinforcement and perfluorosulfonic acid …

Multiple computational and experimental techniques are used to understand the nanoscale
morphology and water/proton transport properties in a series of sulfonated Diels–Alder poly …

The hydrogen bond network (HBN) is of primary importance to the proton transport in Nafion.
However, the evolution of the HBN in Nafion with water content and the underlying …

Coarse-grained molecular dynamics simulations using explicit solvent models were
performed to understand Nafion ionomer morphology in 1-propanol (NPA)/water solutions …

A reactive molecular dynamics simulation has been performed for the characterization of the
relationship between proton transport and water clustering in polymer electrolyte …

Polymers are a class of materials that are highly challenging to deal with using first-
principles methods. Here, we present an application of machine-learned interatomic …

Coarse-grained molecular dynamics simulations were performed to understand the
evolution of ionomer morphologies in solutions during solvent evaporation. To reproduce …

Understanding the O 2 permeation resistance and its dependence on the material structure
in an ionomer thin film on a platinum surface is vital for the electrocatalyst performance at …

In an anion exchange membrane, OH− conduction is closely related to the affinity of the
functional group and membrane morphology. This relationship can change when the water …